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1UO
1UO
Name:trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
Formula:C22 H19 Cl N6 O2 S
SMILES:Clc5c6c(c1cn(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc34
InChi:InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
Definition date:2013-06-11
Last modified:2013-06-28
Release date:2013-07-03
Identifier:trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
0VV
0VV
Name:N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
Formula:C8 H10 N4 O2 S
SMILES:O=S(=O)(/N=C2/Nc1c(cccc1)CN2)N
InChi:InChI=1S/C8H10N4O2S/c9-15(13,14)12-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,13,14)(H2,10,11,12)
Definition date:2012-07-15
Last modified:2013-06-28
Release date:2013-07-03
Identifier:N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
0VZ
0VZ
Name:ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
Formula:C6 H11 N3 O4 S2
SMILES:O=S(=O)(/N=C1SCC(C(=O)OCC)N1)N
InChi:InChI=1S/C6H11N3O4S2/c1-2-13-5(10)4-3-14-6(8-4)9-15(7,11)12/h4H,2-3H2,1H3,(H,8,9)(H2,7,11,12)/t4-/m0/s1
Definition date:2012-07-15
Last modified:2013-06-28
Release date:2013-07-03
Identifier:ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
12R
12R
Name:4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
Formula:C11 H10 N6
SMILES:n1c3c(c(nc1)NNc2ccccc2)cnn3
InChi:InChI=1S/C11H10N6/c1-2-4-8(5-3-1)15-17-11-9-6-14-16-10(9)12-7-13-11/h1-7,15H,(H2,12,13,14,16,17)
Definition date:2013-01-07
Last modified:2013-06-28
Release date:2013-07-03
Identifier:4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
A9Z
A9Z
Name:2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
Formula:C14 H19 N8 O6 P
SMILES:O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O
InChi:InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1
Definition date:2013-01-16
Last modified:2013-06-28
Release date:2013-07-03
Identifier:2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
P9D
P9D
Name:[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Formula:C31 H39 N11 O6 S
SMILES:O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(C=Cc3nnnn3)C(=O)N4C=C5
InChi:InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
Definition date:2012-01-06
Last modified:2013-06-28
Release date:2013-07-03
Identifier:[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
4IC
4IC
Name:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
Formula:C7 H8 N2 O2
SMILES:O=C(O)C/C=C/c1ncnc1
InChi:InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
Definition date:2013-03-19
Last modified:2013-06-28
Release date:2013-07-03
Identifier:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
HHF
HHF
Name:3,7-dihydroxy-2-phenyl-4H-chromen-4-one
Formula:C15 H10 O4
SMILES:O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3
InChi:InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H
Definition date:2012-06-12
Last modified:2013-06-28
Release date:2013-07-03
Identifier:3,7-dihydroxy-2-phenyl-4H-chromen-4-one
1CQ
1CQ
Name:4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
Formula:C21 H17 N3 O3
SMILES:Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
InChi:InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
Definition date:2013-05-30
Last modified:2013-06-28
Release date:2013-07-03
Identifier:4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
1EP
1EP
Name:(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
Formula:C17 H24 N2 O2
SMILES:O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C
InChi:InChI=1S/C17H24N2O2/c1-11(2)14-15(20)19(16(21)18-14)10-12-6-8-13(9-7-12)17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1
Definition date:2013-01-07
Last modified:2013-06-28
Release date:2013-07-03
Identifier:(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
1ER
1ER
Name:3-(3-tert-butylphenyl)pyridin-2(1H)-one
Formula:C15 H17 N O
SMILES:O=C2C(c1cc(ccc1)C(C)(C)C)=CC=CN2
InChi:InChI=1S/C15H17NO/c1-15(2,3)12-7-4-6-11(10-12)13-8-5-9-16-14(13)17/h4-10H,1-3H3,(H,16,17)
Definition date:2013-01-07
Last modified:2013-06-28
Release date:2013-07-03
Identifier:3-(3-tert-butylphenyl)pyridin-2(1H)-one
IE8
IE8
Name:5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
Formula:C24 H20 N4 O2
SMILES:n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
InChi:InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
Definition date:2013-04-10
Last modified:2013-06-28
Release date:2013-07-03
Identifier:(2R)-2-{[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy}-2-phenylethanamine
IRL
IRL
Name:(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
Formula:C36 H35 N3 O4
SMILES:O=C(c1cc(cc(c1)C)C)N(C)C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
InChi:InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m1/s1
Definition date:2013-06-23
Last modified:2013-06-28
Release date:2013-07-03
Identifier:(2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name)
BCC
BCC
Name:(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
Formula:C16 H20 N2 O3
SMILES:O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3ccccc3
InChi:InChI=1S/C16H20N2O3/c17-16(10-11-4-2-1-3-5-11)9-8-12-6-7-13(14(19)20)18(12)15(16)21/h1-5,12-13H,6-10,17H2,(H,19,20)/t12-,13+,16+/m1/s1
Definition date:1999-07-08
Last modified:2013-06-26
Identifier:(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
Z2M
Z2M
Name:3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
Formula:C13 H11 N3 O
SMILES:n3c(c2c(c1occc1)ccnc2n3)C4CC4
InChi:InChI=1S/C13H11N3O/c1-2-10(17-7-1)9-5-6-14-13-11(9)12(15-16-13)8-3-4-8/h1-2,5-8H,3-4H2,(H,14,15,16)
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
VFB
VFB
Name:3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
Formula:C8 H7 N4
SMILES:n3[n+]2c1ccccc1nc2nc3
InChi:InChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
KH2
KH2
Name:3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
Formula:C9 H19 N O3 S
SMILES:[O-]S(=O)(=O)CCC[N+]1(CCCCC1)C
InChi:InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3
Definition date:2013-05-14
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
1O5
1O5
Name:5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
Formula:C20 H21 N5 O3 S
SMILES:O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
InChi:InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)
Definition date:2012-11-21
Last modified:2013-06-21
Release date:2013-06-26
Identifier:5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
MDS
MDS
Name:N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
Formula:C15 H24 N8 O6 S2
SMILES:O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC
InChi:InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1
Definition date:2003-09-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:(2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name)
NI0
NI0
Name:5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:C22 H32 N4 O4 S
SMILES:O=S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:InChI=1S/C22H32N4O4S/c1-5-14-30-20-9-8-16(31(28,29)26-12-10-25(4)11-13-26)15-18(20)21-23-19(7-3)17(6-2)22(27)24-21/h8-9,15H,5-7,10-14H2,1-4H3,(H,23,24,27)
Definition date:2012-07-25
Last modified:2013-06-21
Release date:2013-06-26
Identifier:5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
NI5
NI5
Name:2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:C21 H28 N4 O4 S
SMILES:O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
InChi:InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)
Definition date:2012-07-25
Last modified:2013-06-21
Release date:2013-06-26
Identifier:2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
0W1
0W1
Name:1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
Formula:C8 H8 N2 O2 S
SMILES:O=C(O)c1sc2c(c1)c(nn2C)C
InChi:InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)
Definition date:2012-07-16
Last modified:2013-06-21
Release date:2013-06-26
Identifier:1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
ODH
ODH
Name:N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
Formula:C14 H11 N3 O2
SMILES:O=C(NCc1occc1)c3cc2nccnc2cc3
InChi:InChI=1S/C14H11N3O2/c18-14(17-9-11-2-1-7-19-11)10-3-4-12-13(8-10)16-6-5-15-12/h1-8H,9H2,(H,17,18)
Definition date:2012-10-08
Last modified:2013-06-21
Release date:2013-06-26
Identifier:N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
BFM
BFM
Name:3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
Formula:C4 H2 F6 O3
SMILES:FC(F)(F)C(O)(C(=O)O)C(F)(F)F
InChi:InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)
Definition date:2012-06-23
Last modified:2013-06-21
Release date:2013-06-26
Identifier:3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
SR7
SR7
Name:N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
Formula:C25 H23 N7 O S
SMILES:O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)CN5CCNCC5)cccc6
InChi:InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
Definition date:2013-05-14
Last modified:2013-06-21
Release date:2013-06-26
Identifier:N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide

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